Optimal design of the zeolite exhibiting CHA topology for the MTO conversion from first-principles 

In order to improve the performance of the methanol-to-olefins(MTO)conversion,the catalyticactivity and selectivity of polymethylbenzenes encapsulated in CHA...
第十六届全国分子筛大会论文集  2011-10-10 下载次数(2)| 被引次数(0)

First-Principles Study of Fluorine Substitution on Two-Dimensional Germanane 

Using first-principles calculations with hybrid exchange-correlation functional,we investigate the electronic structure of germanane and fluorinated germanane.W...
中国化学会第十二届全国量子化学会议论文摘要集  2014-06-12 下载次数(14)| 被引次数(0)

First-principles simulation of electrocatalytic reactions 

The first-principles methods have been widely utilized to describe and predict significant quantities in chemistry. While much progress has been made in the ...
中国化学会第27届学术年会第14分会场摘要集  2010-06-20 下载次数(38)| 被引次数(0)

高等教育出版社最新引进的General Chemistry:Principles and Modern Applications 

~~高等教育出版社最新引进的General Chemistry:Principles and Modern Applications@卞江$北京大学化学学院!北京100871
《大学化学》  2004年 第02期 下载次数(79)| 被引次数(2)

Controlling Initial Nucleation of Graphene on Transition Metal Surfaces:A Fist-Principles Calculation Study 

The atomic step edges on a transition-metal(TM)surface play an important role in surface catalysis due to their distinct reactivities from that of the terrac...
中国化学会第30届学术年会摘要集-第四十分会:纳米体系…  2016-07-01 下载次数(9)| 被引次数(0)

A first-principles study of C=O bond scission in multi-atomic molecules on flat and stepped metal surfaces 

Step sites over terrace sites have been suggested to be the active sites in many catalytic reactions particularly bond-breaking of diatomic molecules.Aiming to ...
中国化学会第十二届全国量子化学会议论文摘要集  2014-06-12 下载次数(1)| 被引次数(0)

Structuraland Electronic Propertiesof GaN Nanoribbons:First-Principles Study 

The structuraland electric properties of GaN nanoribbons(GaNNRs)with both zigzag edge(ZGaNNRs)and armchairedge(AGaNNRs)are studied byusing the first-principles ...
2014中国功能材料科技与产业高层论坛摘要集  2014-08-26 下载次数(17)| 被引次数(0)

First-principles study on the ground state properties of ZrB_2 crystal 

The lattice constants, electronic structure, elastic constants, and Debye temperature of ZrB2 crystal were calculated by the first-principles total energy pseud...
第十七届全国晶体生长与材料学术会议摘要集  2015-08-11 下载次数(8)| 被引次数(0)

First Principles Electrocatalytic Reactions: From Tafel Kinetics to Automated Reaction Prediction 

Recent years have seen rapid progress in the development of first principles method for simulating electrochemical processes.To investigate the solid-liquid int...
中国化学会第十二届全国量子化学会议论文摘要集  2014-06-12 下载次数(17)| 被引次数(0)

First-principles theoretical study on mixed-phase TiO2 junction 

The mixed-phase Ti O2 has been reported1 to exhibit higher activity than single-phase Ti O2 in recent years and the high photocatalytic activity of mixed-phase ...
中国化学会第十二届全国量子化学会议论文摘要集  2014-06-12 下载次数(9)| 被引次数(0)

Halogen bond-driven 2D self-assembly on solid surface: A first-principles study 

The formation of halogen bond-driven 2D supramolecular assemblies on solid surfaces has become a hot research topic in recent years. We present a first-principl...
第十三届全国量子化学会议报告集  2017-06-08 下载次数(4)| 被引次数()


《Journal of Shanghai Jiaotong University》  1997年 第01期 下载次数(44)| 被引次数(5)

Influence of Doping Effect on Zinc Oxide by First-Principles Studies 

Zinc oxide,ZnO,can be synthesized into a variety of morphologies including nanowires, nanorods,tetrapods,nanobelts,nanoflowers,nanoparticles,etc.,and zinc ox...
第十一届全国计算(机)化学学术会议论文摘要集  2011-08-05 下载次数(7)| 被引次数(0)

Structure,stability,and vibrational properties of Nb_3N_3 cluster:first-principles calculations 

The structure,stability,and vibrational properties of Nb3N3cluster are studied with first-principles density functional theory calculations.
第十六届全国晶体生长与材料学术会议论文集-08纳米晶体…  2012-10-21 下载次数(8)| 被引次数(0)

First-principles study of the elastic and thermodynamic properties of chalcopyrite ZnGeP_2 

The structure and electric properties has been studied from the first-pinciples of chalcopyrite ZnGeP_2 with title local density approximation(LDA).The band-gap...
第十七届全国晶体生长与材料学术会议摘要集  2015-08-11 下载次数(9)| 被引次数(0)